This work introduces an approach to uncoupling electrons via maximum utilization of localized aromatic units, i.e., the Clar's π-sextets. To illustrate the utility of this concept to the design of Kekulédiradicaloids, we have synthesized a tridecacyclic polyaromatic system where a gain of five Clar's sextets in the openshell form overcomes electron pairing and leads to the emergence of a high degree of diradical character. According to unrestricted symmetry-broken UCAM-B3LYP calculations, the singlet diradical character in this core system is characterized by the y 0 value of 0.98 (y 0 = 0 for a closed-shell molecule, y 0 = 1 for pure diradical). The efficiency of the new design strategy was evaluated by comparing the Kekulésystem with an isomeric non-Kekulédiradical of identical size, i.e., a system where the radical centers cannot couple via resonance. The calculated singlet−triplet gap, i.e., the ΔE ST values, in both of these systems approaches zero: −0.3 kcal/mol for the Kekuléand +0.2 kcal/mol for the non-Kekulédiradicaloids. The target isomeric Kekuléand non-Kekulésystems were assembled using a sequence of radical periannulations, cross-coupling, and C−H activation. The diradicals are kinetically stabilized by six tertbutyl substituents and (triisopropylsilyl)acetylene groups. Both molecules are NMR-inactive but electron paramagnetic resonance (EPR)-active at room temperature. Cyclic voltammetry revealed quasi-reversible oxidation and reduction processes, consistent with the presence of two nearly degenerate partially occupied molecular orbitals. The experimentally measured ΔE ST value of −0.14 kcal/ mol confirms that K is, indeed, a nearly perfect singlet diradical.
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